(2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride

C28H26Cl3N3O5S — CID 86681975

IUPAC(2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
SMILESCl.Cl.O=C1/C(=C/c2cn(S(=O)(=O)c3ccccc3Cl)c3ccccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C28H24ClN3O5S.2ClH/c29-22-6-2-4-8-26(22)38(35,36)32-16-18(19-5-1-3-7-23(19)32)15-25-27(34)20-9-10-24(33)21(28(20)37-25)17-31-13-11-30-12-14-31;;/h1-10,15-16,30,33H,11-14,17H2;2*1H/b25-15-;;
InChIKeyQXZNJLNCBWZSLE-JWLSWTATSA-N
MW622.96 g/mol
LogP5.10
Rot. Bonds5

About (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride

(2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride (PubChem CID 86681975) has the molecular formula C28H26Cl3N3O5S and a molecular weight of 622.96 g/mol. Its IUPAC name is (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride.

Molecular Properties

Compound Name(2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
PubChem CID86681975
Molecular FormulaC28H26Cl3N3O5S
Molecular Weight622.96 g/mol
Exact Mass621.07
IUPAC Name(2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
SMILESCl.Cl.O=C1/C(=C/c2cn(S(=O)(=O)c3ccccc3Cl)c3ccccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C28H24ClN3O5S.2ClH/c29-22-6-2-4-8-26(22)38(35,36)32-16-18(19-5-1-3-7-23(19)32)15-25-27(34)20-9-10-24(33)21(28(20)37-25)17-31-13-11-30-12-14-31;;/h1-10,15-16,30,33H,11-14,17H2;2*1H/b25-15-;;
InChIKeyQXZNJLNCBWZSLE-JWLSWTATSA-N
XLogP5.10
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.96
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 123829725
2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 123699450
6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 71278633
tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 86681964
3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid
CID 71278518
(2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 86681924
(2Z)-6-hydroxy-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
CID 86682002
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35493918
(2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
CID 86681997
(2Z)-2-[(6-amino-1H-indol-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 86681948
(2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 110275641
(2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one
CID 161320110

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
The IUPAC name of (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride (CID 86681975) is (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride.
What is the SMILES notation for (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
The canonical SMILES for (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride is Cl.Cl.O=C1/C(=C/c2cn(S(=O)(=O)c3ccccc3Cl)c3ccccc23)Oc2c1ccc(O)c2CN1CCNCC1.
What is the InChIKey of (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
The InChIKey is QXZNJLNCBWZSLE-JWLSWTATSA-N. The full InChI is InChI=1S/C28H24ClN3O5S.2ClH/c29-22-6-2-4-8-26(22)38(35,36)32-16-18(19-5-1-3-7-23(19)32)15-25-27(34)20-9-10-24(33)21(28(20)37-25)17-31-13-11-30-12-14-31;;/h1-10,15-16,30,33H,11-14,17H2;2*1H/b25-15-;;.
What are the key properties of (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
(2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride has a molecular weight of 622.96 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride is sourced from PubChem (CID 86681975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).